(2R,3R,4S)-3-acetamido-4-amino-2-(2-ethyl-1-hydroxybutyl)-3,4-dihydro-2H-pyran-6-carboxylic acid

C14H24N2O5 — CID 15507905

IUPAC(2R,3R,4S)-3-acetamido-4-amino-2-(2-ethyl-1-hydroxybutyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCC(CC)C(O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C14H24N2O5/c1-4-8(5-2)12(18)13-11(16-7(3)17)9(15)6-10(21-13)14(19)20/h6,8-9,11-13,18H,4-5,15H2,1-3H3,(H,16,17)(H,19,20)/t9-,11+,12?,13+/m0/s1
InChIKeyYRAAGBPVQZUYRN-PFVKNQRRSA-N
MW300.36 g/mol
LogP-0.02
Rot. Bonds6

About (2R,3R,4S)-3-acetamido-4-amino-2-(2-ethyl-1-hydroxybutyl)-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-4-amino-2-(2-ethyl-1-hydroxybutyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 15507905) has the molecular formula C14H24N2O5 and a molecular weight of 300.36 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-amino-2-(2-ethyl-1-hydroxybutyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-4-amino-2-(2-ethyl-1-hydroxybutyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID15507905
Molecular FormulaC14H24N2O5
Molecular Weight300.36 g/mol
Exact Mass300.17
IUPAC Name(2R,3R,4S)-3-acetamido-4-amino-2-(2-ethyl-1-hydroxybutyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCC(CC)C(O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C14H24N2O5/c1-4-8(5-2)12(18)13-11(16-7(3)17)9(15)6-10(21-13)14(19)20/h6,8-9,11-13,18H,4-5,15H2,1-3H3,(H,16,17)(H,19,20)/t9-,11+,12?,13+/m0/s1
InChIKeyYRAAGBPVQZUYRN-PFVKNQRRSA-N
XLogP-0.02
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 5-0.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R,3R,4S)-3-acetamido-4-amino-2-(2-ethyl-1-hydroxybutyl)-3,4-dihydro-2H-pyran-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-4-amino-2-(2-ethyl-1-hydroxybutyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-4-amino-2-(2-ethyl-1-hydroxybutyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 15507905) is (2R,3R,4S)-3-acetamido-4-amino-2-(2-ethyl-1-hydroxybutyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-amino-2-(2-ethyl-1-hydroxybutyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-4-amino-2-(2-ethyl-1-hydroxybutyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is CCC(CC)C(O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O.
What is the InChIKey of (2R,3R,4S)-3-acetamido-4-amino-2-(2-ethyl-1-hydroxybutyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is YRAAGBPVQZUYRN-PFVKNQRRSA-N. The full InChI is InChI=1S/C14H24N2O5/c1-4-8(5-2)12(18)13-11(16-7(3)17)9(15)6-10(21-13)14(19)20/h6,8-9,11-13,18H,4-5,15H2,1-3H3,(H,16,17)(H,19,20)/t9-,11+,12?,13+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-amino-2-(2-ethyl-1-hydroxybutyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-4-amino-2-(2-ethyl-1-hydroxybutyl)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 300.36 g/mol, XLogP of -0.02, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-4-amino-2-(2-ethyl-1-hydroxybutyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 15507905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).